4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid

C23H23N5O4S — CID 70975190

IUPAC4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O4S/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-2-6-17(7-3-15)25-23(31)26-18-8-4-16(5-9-18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyVWIULKZZEATOFH-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.04
Rot. Bonds6

About 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid

4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 70975190) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
PubChem CID70975190
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C23H23N5O4S/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-2-6-17(7-3-15)25-23(31)26-18-8-4-16(5-9-18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31)
InChIKeyVWIULKZZEATOFH-UHFFFAOYSA-N
XLogP4.04
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 70975190) is 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is CSc1cnc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is VWIULKZZEATOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-33-19-14-24-20(27-21(19)28-10-12-32-13-11-28)15-2-6-17(7-3-15)25-23(31)26-18-8-4-16(5-9-18)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)(H2,25,26,31).
What are the key properties of 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid?
4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 465.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 70975190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).